(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

C24H45N3O4 — CID 142813397

IUPAC(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILESCCC.CCC1CCC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)N(C)C1
InChIInChI=1S/C21H37N3O4.C3H8/c1-8-15-9-10-16(24(7)13-15)18(25)22-17(21(3,4)5)19(26)23(6)12-11-14(2)20(27)28;1-3-2/h11,15-17H,8-10,12-13H2,1-7H3,(H,22,25)(H,27,28);3H2,1-2H3/b14-11+;
InChIKeyIRPFCMPABLLDQN-JHGYPSGKSA-N
MW439.64 g/mol
LogP3.54
Rot. Bonds7

About (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 142813397) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
PubChem CID142813397
Molecular FormulaC24H45N3O4
Molecular Weight439.64 g/mol
Exact Mass439.34
IUPAC Name(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILESCCC.CCC1CCC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)N(C)C1
InChIInChI=1S/C21H37N3O4.C3H8/c1-8-15-9-10-16(24(7)13-15)18(25)22-17(21(3,4)5)19(26)23(6)12-11-14(2)20(27)28;1-3-2/h11,15-17H,8-10,12-13H2,1-7H3,(H,22,25)(H,27,28);3H2,1-2H3/b14-11+;
InChIKeyIRPFCMPABLLDQN-JHGYPSGKSA-N
XLogP3.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane with MolForge

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Related Compounds

(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814093
(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814018
(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142814014
(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 166894968
(E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650114
(E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650570
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563
(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 143023652
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
CID 142814129
(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131420
ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91613355

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The IUPAC name of (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (CID 142813397) is (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.
What is the SMILES notation for (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The canonical SMILES for (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is CCC.CCC1CCC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)N(C)C1.
What is the InChIKey of (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The InChIKey is IRPFCMPABLLDQN-JHGYPSGKSA-N. The full InChI is InChI=1S/C21H37N3O4.C3H8/c1-8-15-9-10-16(24(7)13-15)18(25)22-17(21(3,4)5)19(26)23(6)12-11-14(2)20(27)28;1-3-2/h11,15-17H,8-10,12-13H2,1-7H3,(H,22,25)(H,27,28);3H2,1-2H3/b14-11+;.
What are the key properties of (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 439.64 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 142813397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).